2-[5-[(Z,2E)-2-ethylidenepent-3-enoxy]-3-ethylsulfonyl-2-pyridinyl]-5-(2,2,3,3,3-pentafluoropropoxy)pyrazine

C21H22F5N3O4S — CID 139565686

IUPAC2-[5-[(Z,2E)-2-ethylidenepent-3-enoxy]-3-ethylsulfonyl-2-pyridinyl]-5-(2,2,3,3,3-pentafluoropropoxy)pyrazine
SMILESC/C=C\C(=C/C)COc1cnc(-c2cnc(OCC(F)(F)C(F)(F)F)cn2)c(S(=O)(=O)CC)c1
InChIInChI=1S/C21H22F5N3O4S/c1-4-7-14(5-2)12-32-15-8-17(34(30,31)6-3)19(29-9-15)16-10-28-18(11-27-16)33-13-20(22,23)21(24,25)26/h4-5,7-11H,6,12-13H2,1-3H3/b7-4-,14-5+
InChIKeyHTQPMYLFZOQLLJ-YBHKWXTDSA-N
MW507.48 g/mol
LogP4.81
Rot. Bonds10

About 2-[5-[(Z,2E)-2-ethylidenepent-3-enoxy]-3-ethylsulfonyl-2-pyridinyl]-5-(2,2,3,3,3-pentafluoropropoxy)pyrazine

2-[5-[(Z,2E)-2-ethylidenepent-3-enoxy]-3-ethylsulfonyl-2-pyridinyl]-5-(2,2,3,3,3-pentafluoropropoxy)pyrazine (PubChem CID 139565686) has the molecular formula C21H22F5N3O4S and a molecular weight of 507.48 g/mol. Its IUPAC name is 2-[5-[(Z,2E)-2-ethylidenepent-3-enoxy]-3-ethylsulfonyl-2-pyridinyl]-5-(2,2,3,3,3-pentafluoropropoxy)pyrazine.

Molecular Properties

Compound Name2-[5-[(Z,2E)-2-ethylidenepent-3-enoxy]-3-ethylsulfonyl-2-pyridinyl]-5-(2,2,3,3,3-pentafluoropropoxy)pyrazine
PubChem CID139565686
Molecular FormulaC21H22F5N3O4S
Molecular Weight507.48 g/mol
Exact Mass507.13
IUPAC Name2-[5-[(Z,2E)-2-ethylidenepent-3-enoxy]-3-ethylsulfonyl-2-pyridinyl]-5-(2,2,3,3,3-pentafluoropropoxy)pyrazine
SMILESC/C=C\C(=C/C)COc1cnc(-c2cnc(OCC(F)(F)C(F)(F)F)cn2)c(S(=O)(=O)CC)c1
InChIInChI=1S/C21H22F5N3O4S/c1-4-7-14(5-2)12-32-15-8-17(34(30,31)6-3)19(29-9-15)16-10-28-18(11-27-16)33-13-20(22,23)21(24,25)26/h4-5,7-11H,6,12-13H2,1-3H3/b7-4-,14-5+
InChIKeyHTQPMYLFZOQLLJ-YBHKWXTDSA-N
XLogP4.81
TPSA91.27 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.48
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[(Z,2E)-2-ethylidenepent-3-enoxy]-3-ethylsulfonyl-2-pyridinyl]-5-(2,2,3,3,3-pentafluoropropoxy)pyrazine?
The IUPAC name of 2-[5-[(Z,2E)-2-ethylidenepent-3-enoxy]-3-ethylsulfonyl-2-pyridinyl]-5-(2,2,3,3,3-pentafluoropropoxy)pyrazine (CID 139565686) is 2-[5-[(Z,2E)-2-ethylidenepent-3-enoxy]-3-ethylsulfonyl-2-pyridinyl]-5-(2,2,3,3,3-pentafluoropropoxy)pyrazine.
What is the SMILES notation for 2-[5-[(Z,2E)-2-ethylidenepent-3-enoxy]-3-ethylsulfonyl-2-pyridinyl]-5-(2,2,3,3,3-pentafluoropropoxy)pyrazine?
The canonical SMILES for 2-[5-[(Z,2E)-2-ethylidenepent-3-enoxy]-3-ethylsulfonyl-2-pyridinyl]-5-(2,2,3,3,3-pentafluoropropoxy)pyrazine is C/C=C\C(=C/C)COc1cnc(-c2cnc(OCC(F)(F)C(F)(F)F)cn2)c(S(=O)(=O)CC)c1.
What is the InChIKey of 2-[5-[(Z,2E)-2-ethylidenepent-3-enoxy]-3-ethylsulfonyl-2-pyridinyl]-5-(2,2,3,3,3-pentafluoropropoxy)pyrazine?
The InChIKey is HTQPMYLFZOQLLJ-YBHKWXTDSA-N. The full InChI is InChI=1S/C21H22F5N3O4S/c1-4-7-14(5-2)12-32-15-8-17(34(30,31)6-3)19(29-9-15)16-10-28-18(11-27-16)33-13-20(22,23)21(24,25)26/h4-5,7-11H,6,12-13H2,1-3H3/b7-4-,14-5+.
What are the key properties of 2-[5-[(Z,2E)-2-ethylidenepent-3-enoxy]-3-ethylsulfonyl-2-pyridinyl]-5-(2,2,3,3,3-pentafluoropropoxy)pyrazine?
2-[5-[(Z,2E)-2-ethylidenepent-3-enoxy]-3-ethylsulfonyl-2-pyridinyl]-5-(2,2,3,3,3-pentafluoropropoxy)pyrazine has a molecular weight of 507.48 g/mol, XLogP of 4.81, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(Z,2E)-2-ethylidenepent-3-enoxy]-3-ethylsulfonyl-2-pyridinyl]-5-(2,2,3,3,3-pentafluoropropoxy)pyrazine is sourced from PubChem (CID 139565686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).